Molecule card · MolClass #20759

2310

2310: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20759
InChIKey: NNMPILZZNJWCRN-UHFFFAOYSA-N
Canonical SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C3CCCN3(C(=O)NS(=O)(=O)c2ccc(C)cc2)
Standard InChI: InChI=1S/C21H25N5O7S2/c1-14-5-9-16(10-6-14)35(31,32)25-21(28)26-13-3-4-18(26)19(27)23-15-7-11-17(12-8-15)34(29,30)24-20(22)33-2/h5-12,18H,3-4,13H2,1-2H3,(H2,22,24)(H,23,27)(H,25,28)
Stored Murcko scaffold: S(N[CH]N1CCCC1[CH]Nc2ccccc2)c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2268#20720
2289#20739

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.897; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2310